PGX
Summary
Name: | 7-[6-(3-HYDROPEROXY-OCT-1-ENYL)-2,3-DIOXA-BICYCLO[2.2.1]HEPT-5-YL]-HEPT-5-ENOIC ACID |
Synonyms: | PROSTAGLANDIN G2 |
Formula: | C20 H32 O6 |
Formal charge: | 0 |
Formula weight: | 368.464 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | (5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid |
OpenEye OEToolkits | 1.5.0 | (Z)-7-[(1S,4R,5R,6R)-5-[(E,3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(O)CCC/C=C\CC2C1OOC(C1)C2/C=C/C(OO)CCCCC |
SMILES_CANONICAL | CACTVS | 3.341 | CCCCC[C@H](OO)/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(O)=O |
SMILES | CACTVS | 3.341 | CCCCC[CH](OO)C=C[CH]1[CH]2C[CH](OO2)[CH]1CC=CCCCC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCC[C@@H](\C=C\[C@H]1[C@H]2C[C@@H]([C@@H]1C\C=C/CCCC(=O)O)OO2)OO |
SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OO2)OO |
InChI | InChI | 1.03 | InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 |
InChIKey | InChI | 1.03 | SGUKUZOVHSFKPH-YNNPMVKQSA-N |